N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide

C29H33F3N4O7 — CID 54510938

IUPACN-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide
SMILESCC1CC(O)(C(CC(O)C(Cc2cccc(OC(F)(F)F)c2)NC(=O)c2cnc3ccccc3n2)C(=O)NO)CC(C)O1
InChIInChI=1S/C29H33F3N4O7/c1-16-13-28(40,14-17(2)42-16)20(26(38)36-41)12-25(37)23(11-18-6-5-7-19(10-18)43-29(30,31)32)35-27(39)24-15-33-21-8-3-4-9-22(21)34-24/h3-10,15-17,20,23,25,37,40-41H,11-14H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyYJBILFQLYABGSB-UHFFFAOYSA-N
MW606.60 g/mol
LogP3.06
Rot. Bonds10

About N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide

N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide (PubChem CID 54510938) has the molecular formula C29H33F3N4O7 and a molecular weight of 606.60 g/mol. Its IUPAC name is N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide
PubChem CID54510938
Molecular FormulaC29H33F3N4O7
Molecular Weight606.60 g/mol
Exact Mass606.23
IUPAC NameN-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide
SMILESCC1CC(O)(C(CC(O)C(Cc2cccc(OC(F)(F)F)c2)NC(=O)c2cnc3ccccc3n2)C(=O)NO)CC(C)O1
InChIInChI=1S/C29H33F3N4O7/c1-16-13-28(40,14-17(2)42-16)20(26(38)36-41)12-25(37)23(11-18-6-5-7-19(10-18)43-29(30,31)32)35-27(39)24-15-33-21-8-3-4-9-22(21)34-24/h3-10,15-17,20,23,25,37,40-41H,11-14H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyYJBILFQLYABGSB-UHFFFAOYSA-N
XLogP3.06
TPSA163.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.60
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide with MolForge

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Related Compounds

N-[5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-[3-(trifluoromethoxy)phenyl]nonan-2-yl]quinoxaline-2-carboxamide
CID 57217920
N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 56980513
N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 54355559
N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide
CID 10164373
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
CID 56996151
N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 57012011
[[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate
CID 57079735
N-[6-amino-5-(3,3-difluorocyclohexyl)-3-hydroxy-6-oxo-1-pyridin-3-ylhexan-2-yl]quinoxaline-2-carboxamide
CID 159447883
N-[(2S,3S,5S)-5-carbamoyl-3-hydroxy-1-phenyl-6-propylnonan-2-yl]quinoxaline-2-carboxamide
CID 57100835
N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
CID 90937784
N-[(2S,3S,5S)-6-amino-5-cycloheptyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 57143878
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
CID 87964340

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide (CID 54510938) is N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide is CC1CC(O)(C(CC(O)C(Cc2cccc(OC(F)(F)F)c2)NC(=O)c2cnc3ccccc3n2)C(=O)NO)CC(C)O1.
What is the InChIKey of N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is YJBILFQLYABGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O7/c1-16-13-28(40,14-17(2)42-16)20(26(38)36-41)12-25(37)23(11-18-6-5-7-19(10-18)43-29(30,31)32)35-27(39)24-15-33-21-8-3-4-9-22(21)34-24/h3-10,15-17,20,23,25,37,40-41H,11-14H2,1-2H3,(H,35,39)(H,36,38).
What are the key properties of N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide?
N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 606.60 g/mol, XLogP of 3.06, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 54510938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).